3889-13-2 5-Nitro-2,3-dihydro-1,3-benzoxazol-2-one

Introduction

CAS No. :	3889-13-2	MDL No. :	MFCD01929029
Formula :	C7H4N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UTQPEXLRBRAERQ-UHFFFAOYSA-N
M.W :	180.12	Pubchem ID :	263965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.66
TPSA :	91.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.69 mg/ml ; 0.0094 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.561 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.13 mg/ml ; 0.0063 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine